BioLiP

PDB

BioLiP

PDB CCD ID:

8HL

Number of entries in BioLiP:

Chemical formula:

C14 H20 O4

InChI:

InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18/h8-9,15-16H,2-7H2,1H3,(H,17,18)

InChIKey:

XUWGCDWPOGIQII-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCc1cc(cc(c1C(=O)O)O)O
CACTVS 3.385	CCCCCCCc1cc(O)cc(O)c1C(O)=O

Name:

2-heptyl-4,6-bis(oxidanyl)benzoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).